propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate

C14H22N2O2S — CID 54365133

IUPACpropan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
SMILESCCCCCC=C(C(=O)OC(C)C)c1csc(N)n1
InChIInChI=1S/C14H22N2O2S/c1-4-5-6-7-8-11(13(17)18-10(2)3)12-9-19-14(15)16-12/h8-10H,4-7H2,1-3H3,(H2,15,16)
InChIKeyUPGJMRCVHYMLDM-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.64
Rot. Bonds7

About propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate

propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate (PubChem CID 54365133) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
PubChem CID54365133
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namepropan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
SMILESCCCCCC=C(C(=O)OC(C)C)c1csc(N)n1
InChIInChI=1S/C14H22N2O2S/c1-4-5-6-7-8-11(13(17)18-10(2)3)12-9-19-14(15)16-12/h8-10H,4-7H2,1-3H3,(H2,15,16)
InChIKeyUPGJMRCVHYMLDM-UHFFFAOYSA-N
XLogP3.64
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate
CID 54268895
1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
CID 102530242
2-amino-N,N-dipentyl-1,3-thiazole-4-carboxamide
CID 62788074
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
2-amino-N-ethyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 62788372
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591
5-amino-4-(2-amino-1,3-thiazol-4-yl)-5-oxopent-3-enoic acid
CID 57205921
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
ethyl 2-[(Z)-[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoate
CID 173401753

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The IUPAC name of propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate (CID 54365133) is propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate.
What is the SMILES notation for propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The canonical SMILES for propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate is CCCCCC=C(C(=O)OC(C)C)c1csc(N)n1.
What is the InChIKey of propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
The InChIKey is UPGJMRCVHYMLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-5-6-7-8-11(13(17)18-10(2)3)12-9-19-14(15)16-12/h8-10H,4-7H2,1-3H3,(H2,15,16).
What are the key properties of propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate?
propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate has a molecular weight of 282.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-amino-1,3-thiazol-4-yl)oct-2-enoate is sourced from PubChem (CID 54365133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).